data_A1H7W
# 
_chem_comp.id                                    A1H7W 
_chem_comp.name                                  "6-[[1-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]piperidin-4-yl]-methyl-amino]-N-(2-pyrrolidin-1-ylethyl)pyridazine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H42 N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-05 
_chem_comp.pdbx_modified_date                    2025-01-17 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        494.675 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7W 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9EXA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1H7W C10 C1  C 0 1 Y N N N N N 130.575 154.934 123.336 4.961   -1.712 0.633  C10 A1H7W 1  
A1H7W N12 N1  N 0 1 N N N N N N 133.697 153.550 125.043 3.003   1.200  1.227  N12 A1H7W 2  
A1H7W C13 C2  C 0 1 N N N N N N 134.713 154.098 125.989 3.045   2.338  0.300  C13 A1H7W 3  
A1H7W C15 C3  C 0 1 N N N N N N 135.675 151.681 126.620 0.562   2.544  0.471  C15 A1H7W 4  
A1H7W C17 C4  C 0 1 N N N N N N 133.387 152.151 125.498 1.757   0.437  1.077  C17 A1H7W 5  
A1H7W C20 C5  C 0 1 Y N N N N N 135.628 150.183 128.774 -0.741  1.388  -1.285 C20 A1H7W 6  
A1H7W C21 C6  C 0 1 Y N N N N N 136.849 149.466 128.732 -1.825  1.303  -0.411 C21 A1H7W 7  
A1H7W C22 C7  C 0 1 Y N N N N N 137.078 148.256 129.473 -2.946  0.582  -0.834 C22 A1H7W 8  
A1H7W C26 C8  C 0 1 N N N N N N 138.375 147.445 129.463 -4.139  0.444  0.033  C26 A1H7W 9  
A1H7W C01 C9  C 0 1 N N N N N N 126.761 156.911 123.980 8.312   -0.704 -1.344 C01 A1H7W 10 
A1H7W C02 C10 C 0 1 N N N N N N 128.099 157.452 124.518 7.849   -2.102 -0.927 C02 A1H7W 11 
A1H7W C03 C11 C 0 1 N N N N N N 127.876 158.907 125.008 8.990   -3.100 -1.135 C03 A1H7W 12 
A1H7W C04 C12 C 0 1 N N N N N N 129.297 157.245 123.505 7.447   -2.087 0.549  C04 A1H7W 13 
A1H7W C05 C13 C 0 1 Y N N N N N 130.428 156.257 123.875 6.244   -1.198 0.733  C05 A1H7W 14 
A1H7W C06 C14 C 0 1 Y N N N N N 131.453 156.573 124.814 6.397   0.153  1.005  C06 A1H7W 15 
A1H7W C08 C15 C 0 1 Y N N N N N 132.551 154.448 124.606 4.108   0.383  1.059  C08 A1H7W 16 
A1H7W C11 C16 C 0 1 N N N N N N 129.593 154.378 122.310 4.747   -3.175 0.344  C11 A1H7W 17 
A1H7W C14 C17 C 0 1 N N N N N N 135.957 153.173 126.236 1.890   3.293  0.612  C14 A1H7W 18 
A1H7W C16 C18 C 0 1 N N N N N N 134.628 151.220 125.605 0.565   1.336  1.412  C16 A1H7W 19 
A1H7W C19 C19 C 0 1 N N N N N N 134.589 152.499 128.782 1.444   2.369  -1.901 C19 A1H7W 20 
A1H7W C23 C20 C 0 1 Y N N N N N 136.006 147.839 130.243 -2.903  -0.004 -2.104 C23 A1H7W 21 
A1H7W C29 C21 C 0 1 N N N N N N 139.843 145.602 130.511 -6.387  -0.392 0.461  C29 A1H7W 22 
A1H7W C30 C22 C 0 1 N N N N N N 140.025 145.023 131.907 -7.448  -1.227 -0.260 C30 A1H7W 23 
A1H7W C32 C23 C 0 1 N N N N N N 142.017 145.873 132.781 -9.578  -2.355 0.045  C32 A1H7W 24 
A1H7W C33 C24 C 0 1 N N N N N N 142.279 144.833 133.880 -10.997 -1.866 0.390  C33 A1H7W 25 
A1H7W C34 C25 C 0 1 N N N N N N 140.980 144.700 134.676 -10.792 -0.531 1.142  C34 A1H7W 26 
A1H7W C35 C26 C 0 1 N N N N N N 140.120 145.861 134.187 -9.383  -0.085 0.679  C35 A1H7W 27 
A1H7W C36 C27 C 0 1 N N N N N N 131.450 157.938 125.489 7.773   0.756  1.122  C36 A1H7W 28 
A1H7W N07 N2  N 0 1 Y N N N N N 132.471 155.721 125.173 5.321   0.906  1.161  N07 A1H7W 29 
A1H7W N09 N3  N 0 1 Y N N N N N 131.592 154.067 123.685 3.927   -0.904 0.799  N09 A1H7W 30 
A1H7W N18 N4  N 0 1 N N N N N N 135.305 151.418 128.071 0.402   2.088  -0.912 N18 A1H7W 31 
A1H7W N24 N5  N 0 1 Y N N N N N 134.838 148.553 130.268 -1.830  0.136  -2.855 N24 A1H7W 32 
A1H7W N25 N6  N 0 1 Y N N N N N 134.644 149.645 129.596 -0.800  0.797  -2.468 N25 A1H7W 33 
A1H7W N28 N7  N 0 1 N N N N N N 138.627 146.438 130.431 -5.207  -0.255 -0.397 N28 A1H7W 34 
A1H7W N31 N8  N 0 1 N N N N N N 140.541 146.150 132.771 -8.631  -1.364 0.600  N31 A1H7W 35 
A1H7W O27 O1  O 0 1 N N N N N N 139.203 147.674 128.602 -4.154  0.962  1.133  O27 A1H7W 36 
A1H7W H1  H1  H 0 1 N N N N N N 135.074 155.055 125.585 3.993   2.864  0.413  H1  A1H7W 37 
A1H7W H2  H2  H 0 1 N N N N N N 134.220 154.272 126.957 2.950   1.976  -0.724 H2  A1H7W 38 
A1H7W H3  H3  H 0 1 N N N N N N 136.598 151.120 126.412 -0.260  3.210  0.733  H3  A1H7W 39 
A1H7W H4  H4  H 0 1 N N N N N N 132.914 152.209 126.489 1.669   0.085  0.049  H4  A1H7W 40 
A1H7W H5  H5  H 0 1 N N N N N N 132.683 151.704 124.781 1.770   -0.417 1.754  H5  A1H7W 41 
A1H7W H6  H6  H 0 1 N N N N N N 137.647 149.847 128.113 -1.799  1.777  0.559  H6  A1H7W 42 
A1H7W H7  H7  H 0 1 N N N N N N 125.970 157.083 124.724 8.599   -0.715 -2.395 H7  A1H7W 43 
A1H7W H8  H8  H 0 1 N N N N N N 126.504 157.432 123.046 7.499   0.007  -1.196 H8  A1H7W 44 
A1H7W H9  H9  H 0 1 N N N N N N 126.853 155.832 123.785 9.168   -0.409 -0.737 H9  A1H7W 45 
A1H7W H10 H10 H 0 1 N N N N N N 128.344 156.856 125.409 6.993   -2.397 -1.534 H10 A1H7W 46 
A1H7W H11 H11 H 0 1 N N N N N N 127.024 158.934 125.703 9.846   -2.805 -0.527 H11 A1H7W 47 
A1H7W H12 H12 H 0 1 N N N N N N 128.780 159.263 125.523 8.661   -4.095 -0.838 H12 A1H7W 48 
A1H7W H13 H13 H 0 1 N N N N N N 127.666 159.556 124.145 9.277   -3.111 -2.186 H13 A1H7W 49 
A1H7W H14 H14 H 0 1 N N N N N N 129.765 158.229 123.353 7.202   -3.100 0.869  H14 A1H7W 50 
A1H7W H15 H15 H 0 1 N N N N N N 128.861 156.896 122.557 8.275   -1.707 1.148  H15 A1H7W 51 
A1H7W H16 H16 H 0 1 N N N N N N 129.891 153.356 122.033 4.689   -3.329 -0.733 H16 A1H7W 52 
A1H7W H17 H17 H 0 1 N N N N N N 128.582 154.360 122.743 5.579   -3.751 0.749  H17 A1H7W 53 
A1H7W H18 H18 H 0 1 N N N N N N 129.597 155.017 121.415 3.817   -3.505 0.808  H18 A1H7W 54 
A1H7W H19 H19 H 0 1 N N N N N N 136.555 153.170 125.313 1.992   3.666  1.631  H19 A1H7W 55 
A1H7W H20 H20 H 0 1 N N N N N N 136.544 153.619 127.052 1.912   4.130  -0.086 H20 A1H7W 56 
A1H7W H21 H21 H 0 1 N N N N N N 134.282 150.218 125.898 0.645   1.678  2.444  H21 A1H7W 57 
A1H7W H22 H22 H 0 1 N N N N N N 135.106 151.169 124.616 -0.361  0.775  1.285  H22 A1H7W 58 
A1H7W H23 H23 H 0 1 N N N N N N 134.382 152.184 129.815 2.111   1.510  -1.981 H23 A1H7W 59 
A1H7W H24 H24 H 0 1 N N N N N N 135.212 153.406 128.793 0.983   2.562  -2.870 H24 A1H7W 60 
A1H7W H25 H25 H 0 1 N N N N N N 133.641 152.711 128.266 2.015   3.244  -1.590 H25 A1H7W 61 
A1H7W H26 H26 H 0 1 N N N N N N 136.092 146.938 130.832 -3.749  -0.569 -2.468 H26 A1H7W 62 
A1H7W H27 H27 H 0 1 N N N N N N 139.759 144.777 129.789 -6.791  0.596  0.683  H27 A1H7W 63 
A1H7W H28 H28 H 0 1 N N N N N N 140.719 146.219 130.262 -6.105  -0.887 1.390  H28 A1H7W 64 
A1H7W H29 H29 H 0 1 N N N N N N 139.064 144.655 132.295 -7.730  -0.732 -1.189 H29 A1H7W 65 
A1H7W H30 H30 H 0 1 N N N N N N 140.751 144.197 131.885 -7.044  -2.214 -0.482 H30 A1H7W 66 
A1H7W H31 H31 H 0 1 N N N N N N 142.332 145.476 131.805 -9.401  -3.331 0.497  H31 A1H7W 67 
A1H7W H32 H32 H 0 1 N N N N N N 142.572 146.798 132.998 -9.460  -2.420 -1.036 H32 A1H7W 68 
A1H7W H33 H33 H 0 1 N N N N N N 142.549 143.866 133.431 -11.573 -1.704 -0.521 H33 A1H7W 69 
A1H7W H34 H34 H 0 1 N N N N N N 143.093 145.172 134.537 -11.500 -2.589 1.033  H34 A1H7W 70 
A1H7W H35 H35 H 0 1 N N N N N N 140.491 143.737 134.466 -11.545 0.199  0.843  H35 A1H7W 71 
A1H7W H36 H36 H 0 1 N N N N N N 141.174 144.786 135.755 -10.816 -0.688 2.220  H36 A1H7W 72 
A1H7W H37 H37 H 0 1 N N N N N N 140.285 146.746 134.819 -9.432  0.393  -0.299 H37 A1H7W 73 
A1H7W H38 H38 H 0 1 N N N N N N 139.056 145.582 134.216 -8.932  0.585  1.411  H38 A1H7W 74 
A1H7W H39 H39 H 0 1 N N N N N N 132.304 158.008 126.179 8.102   1.105  0.143  H39 A1H7W 75 
A1H7W H40 H40 H 0 1 N N N N N N 131.531 158.725 124.725 7.744   1.596  1.816  H40 A1H7W 76 
A1H7W H41 H41 H 0 1 N N N N N N 130.513 158.067 126.050 8.470   0.003  1.492  H41 A1H7W 77 
A1H7W H42 H42 H 0 1 N N N N N N 137.919 146.280 131.120 -5.195  -0.669 -1.274 H42 A1H7W 78 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1H7W C11 C10 SING N N 1  
A1H7W C10 N09 DOUB Y N 2  
A1H7W C10 C05 SING Y N 3  
A1H7W C04 C05 SING N N 4  
A1H7W C04 C02 SING N N 5  
A1H7W N09 C08 SING Y N 6  
A1H7W C05 C06 DOUB Y N 7  
A1H7W C01 C02 SING N N 8  
A1H7W C02 C03 SING N N 9  
A1H7W C08 N12 SING N N 10 
A1H7W C08 N07 DOUB Y N 11 
A1H7W C06 N07 SING Y N 12 
A1H7W C06 C36 SING N N 13 
A1H7W N12 C17 SING N N 14 
A1H7W N12 C13 SING N N 15 
A1H7W C17 C16 SING N N 16 
A1H7W C16 C15 SING N N 17 
A1H7W C13 C14 SING N N 18 
A1H7W C14 C15 SING N N 19 
A1H7W C15 N18 SING N N 20 
A1H7W N18 C20 SING N N 21 
A1H7W N18 C19 SING N N 22 
A1H7W O27 C26 DOUB N N 23 
A1H7W C21 C20 SING Y N 24 
A1H7W C21 C22 DOUB Y N 25 
A1H7W C20 N25 DOUB Y N 26 
A1H7W C26 C22 SING N N 27 
A1H7W C26 N28 SING N N 28 
A1H7W C22 C23 SING Y N 29 
A1H7W N25 N24 SING Y N 30 
A1H7W C23 N24 DOUB Y N 31 
A1H7W N28 C29 SING N N 32 
A1H7W C29 C30 SING N N 33 
A1H7W C30 N31 SING N N 34 
A1H7W N31 C32 SING N N 35 
A1H7W N31 C35 SING N N 36 
A1H7W C32 C33 SING N N 37 
A1H7W C33 C34 SING N N 38 
A1H7W C35 C34 SING N N 39 
A1H7W C13 H1  SING N N 40 
A1H7W C13 H2  SING N N 41 
A1H7W C15 H3  SING N N 42 
A1H7W C17 H4  SING N N 43 
A1H7W C17 H5  SING N N 44 
A1H7W C21 H6  SING N N 45 
A1H7W C01 H7  SING N N 46 
A1H7W C01 H8  SING N N 47 
A1H7W C01 H9  SING N N 48 
A1H7W C02 H10 SING N N 49 
A1H7W C03 H11 SING N N 50 
A1H7W C03 H12 SING N N 51 
A1H7W C03 H13 SING N N 52 
A1H7W C04 H14 SING N N 53 
A1H7W C04 H15 SING N N 54 
A1H7W C11 H16 SING N N 55 
A1H7W C11 H17 SING N N 56 
A1H7W C11 H18 SING N N 57 
A1H7W C14 H19 SING N N 58 
A1H7W C14 H20 SING N N 59 
A1H7W C16 H21 SING N N 60 
A1H7W C16 H22 SING N N 61 
A1H7W C19 H23 SING N N 62 
A1H7W C19 H24 SING N N 63 
A1H7W C19 H25 SING N N 64 
A1H7W C23 H26 SING N N 65 
A1H7W C29 H27 SING N N 66 
A1H7W C29 H28 SING N N 67 
A1H7W C30 H29 SING N N 68 
A1H7W C30 H30 SING N N 69 
A1H7W C32 H31 SING N N 70 
A1H7W C32 H32 SING N N 71 
A1H7W C33 H33 SING N N 72 
A1H7W C33 H34 SING N N 73 
A1H7W C34 H35 SING N N 74 
A1H7W C34 H36 SING N N 75 
A1H7W C35 H37 SING N N 76 
A1H7W C35 H38 SING N N 77 
A1H7W C36 H39 SING N N 78 
A1H7W C36 H40 SING N N 79 
A1H7W C36 H41 SING N N 80 
A1H7W N28 H42 SING N N 81 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1H7W InChI            InChI                1.06  "InChI=1S/C27H42N8O/c1-19(2)16-24-20(3)30-27(31-21(24)4)35-13-8-23(9-14-35)33(5)25-17-22(18-29-32-25)26(36)28-10-15-34-11-6-7-12-34/h17-19,23H,6-16H2,1-5H3,(H,28,36)" 
A1H7W InChIKey         InChI                1.06  BCMAYBORMJZUOR-UHFFFAOYSA-N                                                                                                                                            
A1H7W SMILES_CANONICAL CACTVS               3.385 "CC(C)Cc1c(C)nc(nc1C)N2CCC(CC2)N(C)c3cc(cnn3)C(=O)NCCN4CCCC4"                                                                                                          
A1H7W SMILES           CACTVS               3.385 "CC(C)Cc1c(C)nc(nc1C)N2CCC(CC2)N(C)c3cc(cnn3)C(=O)NCCN4CCCC4"                                                                                                          
A1H7W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nc(n1)N2CCC(CC2)N(C)c3cc(cnn3)C(=O)NCCN4CCCC4)C)CC(C)C"                                                                                                        
A1H7W SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nc(n1)N2CCC(CC2)N(C)c3cc(cnn3)C(=O)NCCN4CCCC4)C)CC(C)C"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1H7W 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "6-[[1-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]piperidin-4-yl]-methyl-amino]-~{N}-(2-pyrrolidin-1-ylethyl)pyridazine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H7W "Create component" 2024-04-05 PDBE 
A1H7W "Initial release"  2025-01-22 RCSB 
# 
